Diffusion lammps (master) History

USER-MISC
master604afebf6fefa490edb334f…

Mar 24 2017

new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.

Mar 23 2017

include citation for reference paper into pair style momb
568b67eee9cb
·Axel Kohlmeyer on Mar 23 2017, 17:00.
change zhou to momb in src/USER-MISC/README
343c9eda82d3
·Tonnam Balankura on Mar 23 2017, 15:24.
rename pair_zhou to pair_momb in src and change class name from PairZhou to…
df8dbec67653
·Tonnam Balankura on Mar 23 2017, 15:22.

Mar 22 2017

Add names Tonnam and Ya to README
daae76c46505
·Tonnam Balankura on Mar 22 2017, 20:59.
Add Tonnam and Ya names
1ea9a14121ca
·Tonnam Balankura on Mar 22 2017, 20:55.
some more whitespace cleanup
dc1d93a49108
·Axel Kohlmeyer on Mar 22 2017, 20:08.
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
43f27250b5a5
·Axel Kohlmeyer on Mar 22 2017, 19:05.

Mar 20 2017

Teff and exchange bugfix, as per Greg Dignon to match python examples
5b842f0010a7
·dstelter92 on Mar 20 2017, 14:15.

Mar 19 2017

adapt to LAMMPS coding style
2ab77caa8bed
·Tonnam Balankura on Mar 19 2017, 02:01.
move pair_zhou to USER-MISC and update USER-MISC/README
da81531906d3
·Tonnam Balankura on Mar 19 2017, 01:54.

Mar 16 2017

fix some more code formatting issues, add newline at EOF
1995f434f3d3
·Axel Kohlmeyer on Mar 16 2017, 19:24.
Fixed coding style.
bdb7669e2742
·lukin17 on Mar 16 2017, 09:44.

Mar 15 2017

Added fix filter/corotate.
c3ce3747e049
·lukin17 on Mar 15 2017, 11:34.

Mar 8 2017

restore incorrect change due to spell checking in fix imd
2ef713ea1b49
·Axel Kohlmeyer on Mar 8 2017, 22:40.

Mar 7 2017

Merge pull request #399 from rbberger/docs_spelling_fixes
920641bbffbc
·sjplimp / GitHub on Mar 7 2017, 17:47.
Merge pull request #394 from jaapkroe/kolmogorov-crespi
4af6557568e7
·sjplimp / GitHub on Mar 7 2017, 17:46.
Fix more typos in src files
3a054d1a82b2
·Richard Berger on Mar 7 2017, 06:55.

Mar 6 2017

Fix typos in src files
7dd60f97377a
·Richard Berger on Mar 6 2017, 03:03.

Mar 1 2017

updated documentation and ev_tally
8a0e44db83de
·Jaap Kroes on Mar 1 2017, 16:13.

Feb 28 2017

add a few more missing details for integrating pair style kolmogorov/crespi/z
3605208a45bb
·Axel Kohlmeyer on Feb 28 2017, 17:16.
added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in…
323570c92036
·Jaap Kroes on Feb 28 2017, 15:39.
email added
df13a7a00382
·Jaap Kroes on Feb 28 2017, 15:12.
Added Kolmogorov-Crespi potential
a1b40b902d3e
·Jaap Kroes on Feb 28 2017, 14:59.

Feb 24 2017

update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 21 2017

new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 10 2017

added molecule option to compute group/group command
0068ef56168f
·Steve Plimpton on Feb 10 2017, 17:25.

Jan 17 2017

Merge pull request #339 from akohlmey/fixes-for-srp-example
c52a26382f89
·sjplimp / GitHub on Jan 17 2017, 17:36.
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
83408b195fcb
·sjplimp / GitHub on Jan 17 2017, 17:14.

Jan 16 2017

rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.
Included a flag to prevent multiple open_socket calls if run is included…
f3a82f454eea
·Michele Ceriotti on Jan 16 2017, 08:42.

Jan 14 2017

correct out-of-bounds accesses
5821fe8dd563
·Axel Kohlmeyer on Jan 14 2017, 23:06.

Jan 13 2017

Updated the reference for the flow/gauss method, the new reference is much more…
e8e03dd44092
·Axel Kohlmeyer on Jan 13 2017, 05:44.

Dec 28 2016

add authorship attribution
94c4f8fe5f13
·Axel Kohlmeyer on Dec 28 2016, 23:03.
Moved fix_nvk to USER-MISC, updated documentation to reflect move
aa146e9b383c
·Efrem Braun on Dec 28 2016, 19:06.

Nov 29 2016

simplify code
789e62388f44
·Axel Kohlmeyer on Nov 29 2016, 15:03.
update format
7d098bff90d4
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
dihedral_nharmonic: added writing coefficient by write_data
1d970d3cdf50
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
avoid issues detected by coverity scan
5ff5bc2a6ce2
·Axel Kohlmeyer on Nov 29 2016, 03:34.

Nov 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
Merge pull request #285 from akohlmey/fix-ipi-update
41907d3110de
·sjplimp / GitHub on Nov 22 2016, 16:48.
small changes to temper/grem commands
b95f255af4d4
·Steve Plimpton on Nov 22 2016, 16:47.
Merge pull request #283 from akohlmey/grem-feature
d7b542101ae8
·sjplimp / GitHub on Nov 22 2016, 16:15.
tweaked author syntax
0ffa50f8e87a
·Steve Plimpton on Nov 22 2016, 16:15.

Nov 21 2016

small comment/whitespace tweak
78932159642f
·Axel Kohlmeyer on Nov 21 2016, 18:46.
modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 20 2016

A tiny bugfix for the reset flag, and a brief explanation of the changes
87a5a35bad56
·Michele Ceriotti on Nov 20 2016, 00:44.

Nov 18 2016

minor cleanups
176cde8ed32b
·Axel Kohlmeyer on Nov 18 2016, 21:36.
Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
update for fix ipi from michele ceriotti
c78914e7b334
·Axel Kohlmeyer on Nov 18 2016, 15:21.
compute pressure doc change
25d7be5f3dd5
·Steve Plimpton on Nov 18 2016, 00:11.

Nov 17 2016

Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
simplify multi-replica run by passing per-replica parameters as variables on…
683f514fac6a
·Axel Kohlmeyer on Nov 16 2016, 20:22.
need to apply fix_modify already in fix grem constructor
f6179939444f
·Axel Kohlmeyer on Nov 16 2016, 19:52.
remove superfluous code
705f66aaee7a
·Axel Kohlmeyer on Nov 16 2016, 19:24.
compute scaled kinetic energy tensor without destroying the original data
e57ae1ce3f7e
·Axel Kohlmeyer on Nov 16 2016, 18:45.
added check for nvt vs npt, enabled nvt simulation with fix_grem
950442b8b151
·dstelter92 on Nov 16 2016, 03:53.

Nov 14 2016

whitespace cleanup
0c25f3b1d6d9
·Axel Kohlmeyer on Nov 14 2016, 05:20.
retrieve target temperature and pressure from fix npt. add sanity checks.
14c7cf419733
·Axel Kohlmeyer on Nov 14 2016, 05:18.
bugfix for compute pressure/grem: must make a copy of argument strings
09544d0698a9
·Axel Kohlmeyer on Nov 14 2016, 01:19.
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
20daf82463fd
·Axel Kohlmeyer on Nov 14 2016, 00:44.

Nov 12 2016

add documentation for pair style agni
03b3834fe3b2
·Axel Kohlmeyer on Nov 12 2016, 15:07.
optimized data access and using approximate exponential for USER-OMP version
d0124eac95e1
·Axel Kohlmeyer on Nov 12 2016, 14:36.
use special ev_tally() function suitable for this kind of force compute
22fc92f9d87d
·Axel Kohlmeyer on Nov 12 2016, 00:32.
error exit when requested element is not in potential file
9cc0c8badd0a
·Axel Kohlmeyer on Nov 12 2016, 00:10.

Nov 11 2016

first complete implementation of AGNI pair style
9b0987d8c4a7
·Axel Kohlmeyer on Nov 11 2016, 23:32.
implemented parser for 1 element potential files
e453adaf8118
·Axel Kohlmeyer on Nov 11 2016, 21:53.
fix addtorque is compatible with dynamic groups
fdcabd7d1dce
·Axel Kohlmeyer on Nov 11 2016, 15:01.

Nov 10 2016

dummy framework implementation for AGNI pair style
801111a7abfa
·Axel Kohlmeyer on Nov 10 2016, 21:00.

Nov 4 2016

Merge pull request #247 from akohlmey/bounds-error-with-code-line
32e0a5834319
·sjplimp / GitHub on Nov 4 2016, 17:58.

Oct 26 2016

add error location propagation to atom->set_mass() and atom->check_mass()
f9a9e27f5a9a
·Axel Kohlmeyer on Oct 26 2016, 22:01.
add error location propagation to force->bounds() and force->boundsbig()
35753b8f089e
·Axel Kohlmeyer on Oct 26 2016, 21:53.

Oct 25 2016

Clean whitespace
7f3f5e8c380b
·ketankhare / GitHub on Oct 25 2016, 20:46.
Enable write_data
f350500e69cf
·ketankhare / GitHub on Oct 25 2016, 20:43.
Enable write_data for dihedral_fourier
d7c77a419d1f
·ketankhare / GitHub on Oct 25 2016, 20:36.

Oct 19 2016

add mixing for pair styles gauss and gauss/cut contributed by andrew jewett.
7b7cb297e6be
·Axel Kohlmeyer on Oct 19 2016, 04:26.

Oct 10 2016

whitespace cleanup
144e6a809157
·Axel Kohlmeyer on Oct 10 2016, 15:40.
adjusted default respa level to be outermost
e96ebb29bc59
·Steven Strong / Axel Kohlmeyer on Oct 10 2016, 15:38.
now understand how respa works in lammps
3ce178d43f9d
·Steven Strong / Axel Kohlmeyer on Oct 10 2016, 15:38.
added respa to fix_flow_gauss, not fully understood yet
23781d6ec9a6
·Steven Strong / Axel Kohlmeyer on Oct 10 2016, 15:38.

Sep 23 2016

Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes
86d17a578411
·sjplimp / GitHub on Sep 23 2016, 23:12.

Sep 21 2016

restore bugfixes and updates that were lost. flag time dependet. correct use of…
b27179bbef55
·Axel Kohlmeyer on Sep 21 2016, 13:27.

Sep 20 2016

disable use of fix adapt with EAM for GPU+KOKKOS and CDEAM
3a73a1476e2b
·Axel Kohlmeyer on Sep 20 2016, 21:06.
new fix ti/spring command, remove fix ti/rs
b9b044e180df
·Steve Plimpton on Sep 20 2016, 18:44.

Sep 15 2016

corrections for pair style lj/sf/dipole/sf and its /omp variant
e9e9790d6e4a
·Axel Kohlmeyer on Sep 15 2016, 15:30.

Sep 9 2016

restore c++ marker in header comment
37833b537b9b
·Axel Kohlmeyer on Sep 9 2016, 15:43.
import updated pair lj/sf/dipole/sf files from sam genheden
8b1ef1c686cb
·Axel Kohlmeyer on Sep 9 2016, 15:37.

Sep 8 2016

remove executable permissions on non-executables and non-scripts
9b2d5ff3e72d
·Axel Kohlmeyer on Sep 8 2016, 20:45.
delete duplicate fclose() in fix ttm/mod constructor
c33e1049d8dd
·Axel Kohlmeyer on Sep 8 2016, 17:51.

Aug 28 2016

Merge branch 'integration' into fix-flow-gauss
4e03df2d197b
·Axel Kohlmeyer on Aug 28 2016, 12:55.
incorporate bugfix and cleanup from lammps-icms and upstream
e1045851c035
·Axel Kohlmeyer on Aug 28 2016, 12:52.
sync with SVN
3a1397dc7c36
·Steve Plimpton on Aug 28 2016, 01:11.
Merge pull request #12 from akohlmey/shell-script-paranoia
6a4633af0a1e
·sjplimp / GitHub on Aug 28 2016, 00:59.
new fix flow/gauss command
c80dad002883
·Steve Plimpton on Aug 28 2016, 00:25.

Aug 27 2016

enforce C or POSIX locale in all shell scripts and turn of enforced global grep…
c570bf26e0d8
·Axel Kohlmeyer on Aug 27 2016, 07:57.

Jul 27 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7…
ddd85f006cc8
·sjplimp on Jul 27 2016, 16:04.

Jul 16 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7…
eb78022b5a1a
·sjplimp on Jul 16 2016, 00:35.

lammps/src/USER-MISCmaster604afebf6fefa490edb334f…

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lammps/src/USER-MISC
master604afebf6fefa490edb334f…